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A generalized machine learning framework to predict the space-time yield of methanol from thermocatalytic CO2 hydrogenation.
- Source :
-
Applied Catalysis B: Environmental . Oct2022, Vol. 315, pN.PAG-N.PAG. 1p. - Publication Year :
- 2022
-
Abstract
- Thermocatalytic CO 2 hydrogenation to methanol is an attractive defossilization technology to combat climate change while producing a valuable platform chemical and energy carrier. However, predicting the performance of catalytic systems for this process remains a challenge. Herein, we present a machine learning framework to predict catalyst performance from experimental descriptors. A database of Cu-, Pd-, In 2 O 3 -, and ZnO-ZrO 2 -based catalysts with 1425 datapoints is compiled from literature and subjected to data mining. Accurate ensemble-tree models (R 2 > 0.85) are developed to predict the methanol space-time yield (STY) from 12 descriptors, where the significance of space velocity, pressure, and metal content is revealed. The model prediction and its insights are experimentally validated, with a root mean squared error of 0.11 g MeOH h−1 g cat −1 between the actual and predicted methanol STY. The framework is purely data-driven, interpretable, cross-deployable to other catalytic processes, and serves as an invaluable tool for guided experiments and optimization. [Display omitted] • Machine learning framework for CO 2 hydrogenation to methanol devised. • Database for Cu-, Pd-, In 2 O 3 - and ZnO-ZrO 2 -based catalysts compiled. • Generalized model to predict methanol space-time yield (STY) developed. • Efficacy and fidelity of the model experimentally validated. • Model enhancements to aid the discovery of novel catalysts required. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 09263373
- Volume :
- 315
- Database :
- Academic Search Index
- Journal :
- Applied Catalysis B: Environmental
- Publication Type :
- Academic Journal
- Accession number :
- 157498098
- Full Text :
- https://doi.org/10.1016/j.apcatb.2022.121530